(2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C13H20F3N3O — CID 162618530

IUPAC(2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESC=C(/C=C\CC)N/C=N/C[C@H](C)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H20F3N3O/c1-4-5-6-11(3)19-9-17-7-10(2)12(20)18-8-13(14,15)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,19)(H,18,20)/b6-5-/t10-/m0/s1
InChIKeyOQBVVWCQNSENCM-OMMCCPJFSA-N
MW291.32 g/mol
LogP2.40
Rot. Bonds8

About (2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

(2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 162618530) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is (2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID162618530
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name(2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESC=C(/C=C\CC)N/C=N/C[C@H](C)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H20F3N3O/c1-4-5-6-11(3)19-9-17-7-10(2)12(20)18-8-13(14,15)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,19)(H,18,20)/b6-5-/t10-/m0/s1
InChIKeyOQBVVWCQNSENCM-OMMCCPJFSA-N
XLogP2.40
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]acetamide
CID 169466068
N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]acetamide
CID 170489291
3-[[[(3E)-hexa-3,5-dien-3-yl]amino]methylideneamino]-N,2-dimethylpropanamide
CID 155129800
3-[ethyl-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl]amino]-N,2-dimethylpropanamide
CID 155129821

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 162618530) is (2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is C=C(/C=C\CC)N/C=N/C[C@H](C)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is OQBVVWCQNSENCM-OMMCCPJFSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-4-5-6-11(3)19-9-17-7-10(2)12(20)18-8-13(14,15)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,19)(H,18,20)/b6-5-/t10-/m0/s1.
What are the key properties of (2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 291.32 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[[(3Z)-hexa-1,3-dien-2-yl]amino]methylideneamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 162618530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).